3-phenylquinoline-2,4-dicarboxylic acid

• ChemBase ID: 113483
• Molecular Formular: C17H11NO4
• Molecular Mass: 293.27354
• Monoisotopic Mass: 293.06880784
• SMILES: c1(c(c(c2c(n1)cccc2)C(=O)O)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nc2ccccc2c(c1c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H11NO4/c19-16(20)14-11-8-4-5-9-12(11)18-15(17(21)22)13(14)10-6-2-1-3-7-10/h1-9H,(H,19,20)(H,21,22)
• InChIKey: BEJHKUKBANBLMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylquinoline-2,4-dicarboxylic acid
• IUPAC Traditional name: 3-phenylquinoline-2,4-dicarboxylic acid
• Synonyms: 3-phenylquinoline-2,4-dicarboxylic acid

Database IDs

• CAS Number: 19585-90-1
• MDL Number: MFCD03028436
• PubChem SID: 162098858
• PubChem CID: 282715

CALCULATED PROPERTIES

• Acid pKa: 3.1721163
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48938093
• LogD (pH = 7.4): -3.2618496
• Log P: 3.479142
• Molar Refractivity: 79.2559 cm^3
• Polarizability: 32.571114 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.5

Product Information

• Purity: 95+%